sodium;dihydrogen phosphate;octanoic acid

C8H18NaO6P — CID 172803053

IUPACsodium;dihydrogen phosphate;octanoic acid
SMILESCCCCCCCC(=O)O.O=P([O-])(O)O.[Na+]
InChIInChI=1S/C8H16O2.Na.H3O4P/c1-2-3-4-5-6-7-8(9)10;;1-5(2,3)4/h2-7H2,1H3,(H,9,10);;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyRDBYWZGBAVMUKX-UHFFFAOYSA-M
MW264.19 g/mol
LogP-2.13
Rot. Bonds6

About sodium;dihydrogen phosphate;octanoic acid

sodium;dihydrogen phosphate;octanoic acid (PubChem CID 172803053) has the molecular formula C8H18NaO6P and a molecular weight of 264.19 g/mol. Its IUPAC name is sodium;dihydrogen phosphate;octanoic acid.

Molecular Properties

Compound Namesodium;dihydrogen phosphate;octanoic acid
PubChem CID172803053
Molecular FormulaC8H18NaO6P
Molecular Weight264.19 g/mol
Exact Mass264.07
IUPAC Namesodium;dihydrogen phosphate;octanoic acid
SMILESCCCCCCCC(=O)O.O=P([O-])(O)O.[Na+]
InChIInChI=1S/C8H16O2.Na.H3O4P/c1-2-3-4-5-6-7-8(9)10;;1-5(2,3)4/h2-7H2,1H3,(H,9,10);;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyRDBYWZGBAVMUKX-UHFFFAOYSA-M
XLogP-2.13
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

trisodium;hexadecanoic acid;hydride;phosphoric acid
CID 175161401
octadecanoic acid;phosphoric acid
CID 160712069
CID 57421578
CID 57421578
sodium;docosanoic acid;octadecanoate
CID 174660155
calcium;hexadecanoic acid;hydride;phosphoric acid
CID 175154653
sodium;decanoic acid;dodecanoate
CID 159389890
sodium;hexadecanoate;hexadecanoic acid
CID 159365282
magnesium;docosanoic acid;hydride;phosphoric acid
CID 174993463
disodium;decanoic acid;bis(octanoate)
CID 158676910
disodium;hydride;tetradecanoic acid
CID 175149200
sodium;decanoic acid;hydride;tetradecanoic acid
CID 173314479
disodium;hydride;icosanoic acid
CID 175560905

Frequently Asked Questions

What is the IUPAC name of sodium;dihydrogen phosphate;octanoic acid?
The IUPAC name of sodium;dihydrogen phosphate;octanoic acid (CID 172803053) is sodium;dihydrogen phosphate;octanoic acid.
What is the SMILES notation for sodium;dihydrogen phosphate;octanoic acid?
The canonical SMILES for sodium;dihydrogen phosphate;octanoic acid is CCCCCCCC(=O)O.O=P([O-])(O)O.[Na+].
What is the InChIKey of sodium;dihydrogen phosphate;octanoic acid?
The InChIKey is RDBYWZGBAVMUKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O2.Na.H3O4P/c1-2-3-4-5-6-7-8(9)10;;1-5(2,3)4/h2-7H2,1H3,(H,9,10);;(H3,1,2,3,4)/q;+1;/p-1.
What are the key properties of sodium;dihydrogen phosphate;octanoic acid?
sodium;dihydrogen phosphate;octanoic acid has a molecular weight of 264.19 g/mol, XLogP of -2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dihydrogen phosphate;octanoic acid is sourced from PubChem (CID 172803053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).